GENERAL INFO

Title: 000155750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 N 2 O 2 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1396.08452849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3482 5.7674 0.2669 5.7841

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9545 -157.4461 -155.5540 -15.9982 -15.1218 -4.6413

JOB |

Energies

Energy Value Units
SCF Done: -1396.08459181 Eh
Zero-point correction 0.416633 Eh
Thermal correction to Energy 0.440256 Eh
Thermal correction to Enthalpy 0.441201 Eh
Thermal correction to Gibbs Free Energy 0.362826 Eh
Sum of electronic and zero-point Energies -1395.667959 Eh
Sum of electronic and thermal Energies -1395.644335 Eh
Sum of electronic and thermal Enthalpies -1395.643391 Eh
Sum of electronic and thermal Free Energies -1395.721766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8069 5.7223 -0.2328 5.7836

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5740 -154.8570 -157.2777 17.5226 -12.6218 4.8722

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